1-(4-fluorophenyl)-4-[1-(2,4,5-trifluorobenzoyl)piperidin-3-yl]piperazine

• ChemBase编号: 359582
• 分子式: C22H23F4N3O
• 平均质量: 421.4311328
• 单一同位素质量: 421.17772525
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C22H23F4N3O/c23-15-3-5-16(6-4-15)27-8-10-28(11-9-27)17-2-1-7-29(14-17)22(30)18-12-20(25)21(26)13-19(18)24/h3-6,12-13,17H,1-2,7-11,14H2
• InChIKey: JVECWNBAQKCKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-(2,4,5-trifluorobenzoyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(2,4,5-trifluorobenzoyl)piperidin-3-yl]piperazine
• 别名: 1-(4-fluorophenyl)-4-[1-(2,4,5-trifluorobenzoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3107073
• LogD (pH = 7.4): 3.830498
• Log P: 4.0644946
• 摩尔折射率: 107.5743 cm^3
• 极化性: 39.35314 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -5.16
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3